MMsINC Database Search


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MMsINC code: MMs00580037

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

o1nc(cc1CO)-c1ccncc1

InChI:

InChI=1/C9H8N2O2/c12-6-8-5-9(11-13-8)7-1-3-10-4-2-7/h1-5,12H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.09221	SlogP: 1.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0201437	Sterimol/B1: 2.33893	Sterimol/B2: 2.52565	Sterimol/B3: 2.78842
Sterimol/B4: 5.11506	Sterimol/L: 12.355

Surface and Volume Properties
Accessible surface: 363.578	Positive charged surface: 234.797	Negative charged surface: 128.78	Volume: 161
Hydrophobic surface: 253.981	Hydrophilic surface: 109.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.